4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

C24H27ClF2N4O2S2 — CID 11577456

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN1CCN(C)CC1
InChIInChI=1S/C24H27ClF2N4O2S2/c1-16-23(15-30-12-10-29(3)11-13-30)34-24(28-16)17(2)31(22-14-19(26)6-9-21(22)27)35(32,33)20-7-4-18(25)5-8-20/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyYDWYGFZRNZHYIO-UHFFFAOYSA-N
MW541.09 g/mol
LogP5.09
Rot. Bonds7

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11577456) has the molecular formula C24H27ClF2N4O2S2 and a molecular weight of 541.09 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID11577456
Molecular FormulaC24H27ClF2N4O2S2
Molecular Weight541.09 g/mol
Exact Mass540.12
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN1CCN(C)CC1
InChIInChI=1S/C24H27ClF2N4O2S2/c1-16-23(15-30-12-10-29(3)11-13-30)34-24(28-16)17(2)31(22-14-19(26)6-9-21(22)27)35(32,33)20-7-4-18(25)5-8-20/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyYDWYGFZRNZHYIO-UHFFFAOYSA-N
XLogP5.09
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11577456) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN1CCN(C)CC1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is YDWYGFZRNZHYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N4O2S2/c1-16-23(15-30-12-10-29(3)11-13-30)34-24(28-16)17(2)31(22-14-19(26)6-9-21(22)27)35(32,33)20-7-4-18(25)5-8-20/h4-9,14,17H,10-13,15H2,1-3H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 541.09 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11577456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).